N-(2-methoxyethyl)-2-oxo-7-propoxy-N-(thiophen-2-ylmethyl)-2H-chromene-3-carboxamide

• ChemBase编号: 728097
• 分子式: C21H23NO5S
• 平均质量: 401.47602
• 单一同位素质量: 401.12969384
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCCC)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: CCCOc1ccc2c(c1)oc(=O)c(c2)C(=O)N(Cc1cccs1)CCOC
• InChI: InChI=1S/C21H23NO5S/c1-3-9-26-16-7-6-15-12-18(21(24)27-19(15)13-16)20(23)22(8-10-25-2)14-17-5-4-11-28-17/h4-7,11-13H,3,8-10,14H2,1-2H3
• InChIKey: ZKQFWCWPAVIJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-oxo-7-propoxy-N-(thiophen-2-ylmethyl)-2H-chromene-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-oxo-7-propoxy-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
• 别名: N-(2-methoxyethyl)-2-oxo-7-propoxy-N-(2-thienylmethyl)-2H-chromene-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3230503
• LogD (pH = 7.4): 3.3230503
• Log P: 3.3230503
• 摩尔折射率: 107.5203 cm^3
• 极化性: 41.284813 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.96
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 9